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http://dx.doi.org/10.5012/jkcs.2004.48.3.229

A Theoretical Study on the Inter-molecular Hydrogen Bond Between Nitromethanes and the Stabilization of Nitromethane Dimer  

Lee, Min-Joo (Department of Chemistry, Changwon National University)
Kim, Ji-Young (Ulsan Seo-Woman's Middle School)
Publication Information
Journal of the Korean Chemical Society / v.48, no.3, 2004 , pp. 229-235 More about this Journal
Abstract
For the study of hydrogen bonding phenomenon of high energetic compounds, we have been carried out a theoretical calculations for the nitromethane with the program Gaussian-98. The calculations at levels of restricted BLYP/6-311++G(d,p), B3LYP/6-311++G(d,p) and MP2/6-311++G have been performed to obtain molecular structures, hydrogen bonding effects and vibrational spectra of nitromethane monomer and dimer. The results show nitromethane is favored to make two hydrogen bonds between molecules and the nitromethane dimer is more stable than the monomer about 15.2, 19.4 and 32.6 kJ/mol for the BLYP, B3LYP, and MP2 level calculations, respectively.
Keywords
Nitromethane; Hydrogen Bond; Dimerization; Stabilization Energy; IR Intensity;
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